ACCESSION: MSBNK-Eawag-EQ501305
RECORD_TITLE: Xipamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 5013

CH$NAME: Xipamide
CH$NAME: 4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₅ClN₂O₄S
CH$EXACT_MASS: 354.0441
CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N
CH$IUPAC: InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)
CH$LINK: CAS 14293-44-8
CH$LINK: CHEBI 135499
CH$LINK: KEGG D06341
CH$LINK: PUBCHEM CID:26618
CH$LINK: INCHIKEY MTZBBNMLMNBNJL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24795
CH$LINK: COMPTOX DTXSID5023744

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.870 min

MS$FOCUSED_ION: BASE_PEAK 355.0511
MS$FOCUSED_ION: PRECURSOR_M/Z 355.0514
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 107967024
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.4

PK$SPLASH: splash10-0ab9-0900000000-e8bcc5383a9a613da5a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -3.3
  79.0543 C6H7+ 1 79.0542 0.88
  86.9993 C4H4Cl+ 1 86.9996 -3.23
  94.0289 C5H4NO+ 2 94.0287 1.94
  95.0854 C7H11+ 1 95.0855 -1.77
  96.984 C5H2Cl+ 1 96.984 0.99
  98.9992 C5H4Cl+ 1 98.9996 -3.9
  103.0541 C8H7+ 1 103.0542 -0.87
  105.0698 C8H9+ 1 105.0699 -0.28
  106.0286 C6H4NO+ 1 106.0287 -1.15
  106.0651 C7H8N+ 1 106.0651 -0.51
  107.0729 C7H9N+ 1 107.073 -0.4
  112.979 C5H2ClO+ 1 112.9789 0.88
  114.0103 C8H2O+ 2 114.01 2.11
  114.9947 C5H4ClO+ 1 114.9945 1.58
  117.0573 C8H7N+ 1 117.0573 -0.33
  120.0805 C8H10N+ 1 120.0808 -1.9
  121.0886 C8H11N+ 1 121.0886 -0.28
  122.0964 C8H12N+ 1 122.0964 -0.12
  123.0798 H15N2O3S+ 2 123.0798 0.36
  124.9788 C6H2ClO+ 1 124.9789 -0.24
  125.9865 C6H3ClO+ 1 125.9867 -1.59
  134.0239 C4H7ClN2O+ 2 134.0241 -1.79
  135.0316 C7H5NO2+ 2 135.0315 0.73
  140.9739 C6H2ClO2+ 1 140.9738 0.78
  141.9941 C5H3ClN2O+ NA 141.9928 8.53
  142.0061 ClH11O4S+ 2 142.0061 0.09
  142.9894 C6H4ClO2+ 1 142.9894 -0.45
  152.9736 C7H2ClO2+ 1 152.9738 -1.27
  153.9817 C7H3ClO2+ 1 153.9816 0.74
  167.073 C12H9N+ 2 167.073 0.33
  168.9683 C7H2ClO3+ 1 168.9687 -2.53
  170.9844 C7H4ClO3+ 1 170.9843 0.13
  182.0966 C13H12N+ 1 182.0964 0.86
  196.0763 C7H16O4S+ 3 196.0764 -0.19
  197.9854 C7H4NO4S+ 2 197.9856 -0.76
  210.0921 C11H15ClN2+ 2 210.0918 1.36
  233.9622 C7H5ClNO4S+ 1 233.9622 -0.32
  234.0296 C15H6O3+ NA 234.0311 -6.53
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  77.0383 116024.8 5
  79.0543 559133.4 25
  86.9993 143367.2 6
  94.0289 131467.8 6
  95.0854 122361.6 5
  96.984 93994.3 4
  98.9992 206427.9 9
  103.0541 325376.1 15
  105.0698 2909632.2 134
  106.0286 169846.5 7
  106.0651 1300139.4 60
  107.0124 114060.1 5
  107.0729 21600004 999
  112.979 258625 11
  114.0103 222052.2 10
  114.9947 195508 9
  117.0573 186932.7 8
  120.0805 434966.5 20
  121.0886 3208941.2 148
  122.0964 13119357 606
  123.0798 90613.3 4
  124.9788 368588.4 17
  125.9865 175527.5 8
  134.0239 436461.1 20
  135.0316 2133440.5 98
  140.9739 321357 14
  141.9941 110992.8 5
  142.0061 190067.4 8
  142.9894 230624.9 10
  152.9736 1102498.2 50
  153.9817 1415117.9 65
  167.073 221126.4 10
  168.9683 135553.5 6
  170.9844 263298.4 12
  182.0966 274031.9 12
  196.0763 110889.8 5
  197.9854 648458.5 29
  210.0921 267407.3 12
  233.9622 3636637.2 168
  234.0296 551186.1 25
//